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CHEMBRIDGE-ZINC01108976

 MMsINC code: MMs00661097
Type: Neutral
Formula: C22H18ClNO3S
SMILES:   Clc1cc2c(N(CCc3ccccc3)C(=O)C2(O)CC(=O)c2sccc2)cc1
InChI:   InChI=1/C22H18ClNO3S/c23-16-8-9-18-17(13-16)22(27,14-19(25)20-7-4-12-28-20)21(26)24(18)11-10-15-5-2-1-3-6-15/h1-9,12-13,27H,10-11,14H2/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=89.1269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.909 g/mol  logS: -5.75234  SlogP: 4.76287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817924  Sterimol/B1: 3.35995  Sterimol/B2: 3.83233  Sterimol/B3: 4.27762
  Sterimol/B4: 10.3623  Sterimol/L: 16.5299 
 
 Surface and Volume Properties
  Accessible surface: 654.344  Positive charged surface: 298.591  Negative charged surface: 355.754  Volume: 371.5
  Hydrophobic surface: 581.988  Hydrophilic surface: 72.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.